2,3-dibromo-3-(4-fluorophenyl)propanoic acid

C9H7Br2FO2 — CID 122714820

IUPAC2,3-dibromo-3-(4-fluorophenyl)propanoic acid
SMILESO=C(O)C(Br)C(Br)c1ccc(F)cc1
InChIInChI=1S/C9H7Br2FO2/c10-7(8(11)9(13)14)5-1-3-6(12)4-2-5/h1-4,7-8H,(H,13,14)
InChIKeyOVVPLFMUTUDGCL-UHFFFAOYSA-N
MW325.96 g/mol
LogP3.11
Rot. Bonds3

About 2,3-dibromo-3-(4-fluorophenyl)propanoic acid

2,3-dibromo-3-(4-fluorophenyl)propanoic acid (PubChem CID 122714820) has the molecular formula C9H7Br2FO2 and a molecular weight of 325.96 g/mol. Its IUPAC name is 2,3-dibromo-3-(4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name2,3-dibromo-3-(4-fluorophenyl)propanoic acid
PubChem CID122714820
Molecular FormulaC9H7Br2FO2
Molecular Weight325.96 g/mol
Exact Mass323.88
IUPAC Name2,3-dibromo-3-(4-fluorophenyl)propanoic acid
SMILESO=C(O)C(Br)C(Br)c1ccc(F)cc1
InChIInChI=1S/C9H7Br2FO2/c10-7(8(11)9(13)14)5-1-3-6(12)4-2-5/h1-4,7-8H,(H,13,14)
InChIKeyOVVPLFMUTUDGCL-UHFFFAOYSA-N
XLogP3.11
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.96
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2,3-dibromo-3-[4-(diethylamino)phenyl]propanoic acid
CID 131861259
(2R)-2-(4-fluorophenyl)propanoic acid
CID 7005040
2-(4-fluorophenyl)-2-hydrazinylacetic acid
CID 82125359
methyl 2-bromo-3-(4-fluorophenyl)butanoate
CID 83665504
(2S,3S)-2-bromo-3-(4-fluorophenyl)-3-hydroxy-1-phenylpropan-1-one
CID 46868148
2-(4-fluorophenyl)-2-phenylacetic acid
CID 3687814
2,3-dibromo-3-(4-fluorophenyl)propan-1-ol
CID 139985388
methyl (2R)-2-bromo-2-(4-fluorophenyl)acetate
CID 41166941
2,3-dibromo-3-(6-methylnaphthalen-2-yl)propanoic acid
CID 134893575
(2R)-2-(4-fluorophenyl)-3-methylbutanoic acid
CID 10888841
(2S,3R)-2,3-diamino-3-(4-fluorophenyl)propanoic acid
CID 11019837
2-(4-bromophenyl)-2-(4-fluorophenoxy)acetic acid
CID 67078978

Frequently Asked Questions

What is the IUPAC name of 2,3-dibromo-3-(4-fluorophenyl)propanoic acid?
The IUPAC name of 2,3-dibromo-3-(4-fluorophenyl)propanoic acid (CID 122714820) is 2,3-dibromo-3-(4-fluorophenyl)propanoic acid.
What is the SMILES notation for 2,3-dibromo-3-(4-fluorophenyl)propanoic acid?
The canonical SMILES for 2,3-dibromo-3-(4-fluorophenyl)propanoic acid is O=C(O)C(Br)C(Br)c1ccc(F)cc1.
What is the InChIKey of 2,3-dibromo-3-(4-fluorophenyl)propanoic acid?
The InChIKey is OVVPLFMUTUDGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Br2FO2/c10-7(8(11)9(13)14)5-1-3-6(12)4-2-5/h1-4,7-8H,(H,13,14).
What are the key properties of 2,3-dibromo-3-(4-fluorophenyl)propanoic acid?
2,3-dibromo-3-(4-fluorophenyl)propanoic acid has a molecular weight of 325.96 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibromo-3-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 122714820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).